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Full energy profile for the hydrogenation of PhC(H)=NtBu with LiAlH4 using the imine as explicit solvent (B3PW91/6–311++G**(PCM=THF)//6–31+G**); ΔH in kcal mol−1. Pathways A (blue) and B (red) show the formation of the active catalyst: LiAlH2[N]2 (B3). Pathway C (green) represents the catalytic cycle for B3. is the catalytic cycle. Path D (grey) shows a pathway for catalyst decomposition by ortho‐metalation. The most likely intermediates are connected by solid lines.
